# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_103-245-4914_dal002
_database_code_depnum_ccdc_archive 'CCDC 2079776'
loop_
_audit_author_name
_audit_author_address
'Daniil Lukyanov'
;Saint Petersburg State University
Russia
;
_audit_update_record             
;
2021-04-23 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_audit_creation_date             2016-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Ni(ThioSalEn)]'
_chemical_formula_moiety         'C12 H10 N2 Ni O2 S2'
_chemical_formula_sum            'C12 H10 N2 Ni O2 S2'
_chemical_formula_weight         337.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H10 N2 O2 S2 Ni'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.6136(6)
_cell_length_b                   7.44583(19)
_cell_length_c                   19.8695(7)
_cell_angle_alpha                90
_cell_angle_beta                 113.068(4)
_cell_angle_gamma                90
_cell_volume                     2533.59(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8075
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.8920
_cell_measurement_theta_min      2.9640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25015
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.954
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -95.00  -20.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -38.0000 -120.0000 75

#__ type_ start__ end____ width___ exp.time_
  2 omega  -64.00   51.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241   19.0000 -120.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   36.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega   60.00   99.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178 -178.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega  -90.00  -53.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -57.0000  150.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega  -65.00  -39.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  126.0000  104.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   14.00   71.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000 -120.0000 57

#__ type_ start__ end____ width___ exp.time_
  8 omega   58.00   92.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   14.00   47.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178   57.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 10 omega   -3.00   37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -77.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 11 omega  -41.00  -15.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       23.5178  -77.0000  -90.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0274609000
_diffrn_orient_matrix_UB_12      -0.0190168000
_diffrn_orient_matrix_UB_13      0.0156845000
_diffrn_orient_matrix_UB_21      0.0292311000
_diffrn_orient_matrix_UB_22      0.0146732000
_diffrn_orient_matrix_UB_23      0.0354243000
_diffrn_orient_matrix_UB_31      -0.0103006000
_diffrn_orient_matrix_UB_32      0.0921611000
_diffrn_orient_matrix_UB_33      -0.0024023000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5173
_reflns_number_total             5810
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5810
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+3.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C26(H26A,H26B), C32(H32A,H32B), C1B(H1BA,H1BB)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C11(H11), C17(H17), C25(H25), C27(H27), C15(H15), C13(H13),
 C18(H18), C1A(H1A), C1D(H1D), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.95182(2) 0.69044(4) 0.46027(2) 0.01309(8) Uani 1 1 d . . . . .
S3 S 0.67355(3) 0.54546(8) 0.32193(3) 0.01978(13) Uani 1 1 d . . . . .
S4 S 1.23078(4) 0.84978(9) 0.57659(4) 0.02229(14) Uani 1 1 d . . . . .
S5 S 0.55754(5) 0.64885(12) 0.75848(4) 0.03685(19) Uani 1 1 d . . . . .
S6 S 0.35162(5) 0.92130(11) 0.23267(4) 0.03644(18) Uani 1 1 d . . . . .
N1 N 0.86651(12) 0.7154(3) 0.48637(11) 0.0159(4) Uani 1 1 d . . . . .
O2 O 0.89461(9) 0.6020(2) 0.36645(9) 0.0163(3) Uani 1 1 d . . . . .
C3 C 1.13192(14) 0.7952(3) 0.54209(13) 0.0188(5) Uani 1 1 d . . . . .
O4 O 1.03557(9) 0.6749(2) 0.43132(9) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.79350(14) 0.6826(3) 0.44542(13) 0.0172(5) Uani 1 1 d . . . . .
H5 H 0.7559 0.7071 0.4641 0.021 Uiso 1 1 calc R . . . .
C6 C 0.82000(13) 0.5671(3) 0.34033(12) 0.0150(4) Uani 1 1 d . . . . .
C8 C 0.70192(14) 0.4549(3) 0.25656(13) 0.0191(5) Uani 1 1 d . . . . .
H8 H 0.6676 0.3978 0.2147 0.023 Uiso 1 1 calc R . . . .
C10 C 0.76921(13) 0.6118(3) 0.37428(13) 0.0168(5) Uani 1 1 d . . . . .
C11 C 1.16960(14) 0.7167(3) 0.44635(14) 0.0209(5) Uani 1 1 d . . . . .
H11 H 1.1642 0.6727 0.4008 0.025 Uiso 1 1 calc R . . . .
C12 C 0.39539(16) 0.8538(4) 0.32371(14) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.88465(15) 0.7953(3) 0.55928(13) 0.0196(5) Uani 1 1 d . . . . .
H16A H 0.8511 0.7447 0.5814 0.023 Uiso 1 1 calc R . . . .
H16B H 0.8768 0.9242 0.5553 0.023 Uiso 1 1 calc R . . . .
C17 C 0.77927(14) 0.4752(3) 0.27212(13) 0.0176(5) Uani 1 1 d . . . . .
H17 H 0.8034 0.4341 0.2420 0.021 Uiso 1 1 calc R . . . .
C22 C 1.10662(14) 0.7256(3) 0.47088(13) 0.0172(5) Uani 1 1 d . . . . .
C23 C 0.53365(17) 0.6984(4) 0.66635(15) 0.0275(6) Uani 1 1 d . . . . .
N24 N 1.01104(12) 0.7645(3) 0.55538(11) 0.0166(4) Uani 1 1 d . . . . .
C25 C 0.43768(17) 0.8487(5) 0.69306(16) 0.0351(7) Uani 1 1 d . . . . .
H25 H 0.3942 0.9208 0.6847 0.042 Uiso 1 1 calc R . . . .
C27 C 0.48082(19) 0.7757(5) 0.75892(17) 0.0394(8) Uani 1 1 d . . . . .
H27 H 0.4700 0.7927 0.8004 0.047 Uiso 1 1 calc R . . . .
Ni2 Ni 0.46848(2) 0.79604(4) 0.49687(2) 0.01819(9) Uani 1 1 d . . . . .
O7 O 0.37131(10) 0.8798(3) 0.43372(10) 0.0259(4) Uani 1 1 d . . . . .
N9 N 0.56369(12) 0.7051(3) 0.56095(12) 0.0230(5) Uani 1 1 d . . . . .
O14 O 0.43269(10) 0.8570(3) 0.56944(10) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.28221(17) 1.0010(4) 0.31844(17) 0.0332(7) Uani 1 1 d . . . . .
H15 H 0.2451 1.0437 0.3349 0.040 Uiso 1 1 calc R . . . .
C26 C 0.62193(17) 0.6895(5) 0.52824(17) 0.0337(7) Uani 1 1 d . . . . .
H26A H 0.6599 0.5974 0.5531 0.040 Uiso 1 1 calc R . . . .
H26B H 0.6492 0.8026 0.5322 0.040 Uiso 1 1 calc R . . . .
N30 N 0.50411(13) 0.7386(3) 0.42399(12) 0.0246(5) Uani 1 1 d . . . . .
C32 C 0.57907(17) 0.6411(5) 0.45038(17) 0.0349(7) Uani 1 1 d . . . . .
H32A H 0.6091 0.6751 0.4220 0.042 Uiso 1 1 calc R . . . .
H32B H 0.5700 0.5126 0.4455 0.042 Uiso 1 1 calc R . . . .
C13 C 1.08487(15) 0.8048(3) 0.58294(13) 0.0191(5) Uani 1 1 d . . . . .
H13 H 1.1076 0.8414 0.6315 0.023 Uiso 1 1 calc R . . . .
C18 C 0.58247(16) 0.6637(4) 0.62939(15) 0.0276(6) Uani 1 1 d . . . . .
H18 H 0.6304 0.6088 0.6548 0.033 Uiso 1 1 calc R . . . .
C19 C 0.46579(16) 0.8036(4) 0.63711(15) 0.0262(6) Uani 1 1 d . . . . .
C1A C 1.23826(15) 0.7799(3) 0.49715(14) 0.0221(5) Uani 1 1 d . . . . .
H1A H 1.2844 0.7846 0.4896 0.027 Uiso 1 1 calc R . . . .
C1B C 0.96913(15) 0.7519(3) 0.60493(13) 0.0203(5) Uani 1 1 d . . . . .
H1BA H 0.9905 0.8368 0.6449 0.024 Uiso 1 1 calc R . . . .
H1BB H 0.9738 0.6319 0.6252 0.024 Uiso 1 1 calc R . . . .
C1C C 0.35181(15) 0.9072(4) 0.36387(15) 0.0250(5) Uani 1 1 d . . . . .
C1D C 0.27680(19) 1.0201(4) 0.24845(18) 0.0404(8) Uani 1 1 d . . . . .
H1D H 0.2362 1.0812 0.2126 0.049 Uiso 1 1 calc R . . . .
C2 C 0.46928(16) 0.7712(4) 0.35415(15) 0.0270(6) Uani 1 1 d . . . . .
H2 H 0.4941 0.7388 0.3234 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.863(2) . ?
Ni1 O2 1.8675(16) . ?
Ni1 O4 1.8645(17) . ?
Ni1 N24 1.859(2) . ?
S3 C8 1.720(3) . ?
S3 C10 1.745(2) . ?
S4 C3 1.741(2) . ?
S4 C1A 1.719(3) . ?
S5 C23 1.746(3) . ?
S5 C27 1.715(4) . ?
S6 C12 1.742(3) . ?
S6 C1D 1.709(4) . ?
N1 C5 1.305(3) . ?
N1 C16 1.477(3) . ?
O2 C6 1.304(3) . ?
C3 C22 1.404(3) . ?
C3 C13 1.410(4) . ?
O4 C22 1.302(3) . ?
C5 H5 0.9300 . ?
C5 C10 1.407(3) . ?
C6 C10 1.400(3) . ?
C6 C17 1.440(3) . ?
C8 H8 0.9300 . ?
C8 C17 1.357(3) . ?
C11 H11 0.9300 . ?
C11 C22 1.437(3) . ?
C11 C1A 1.365(4) . ?
C12 C1C 1.400(4) . ?
C12 C2 1.409(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C1B 1.511(3) . ?
C17 H17 0.9300 . ?
C23 C18 1.398(4) . ?
C23 C19 1.404(4) . ?
N24 C13 1.299(3) . ?
N24 C1B 1.479(3) . ?
C25 H25 0.9300 . ?
C25 C27 1.352(5) . ?
C25 C19 1.442(4) . ?
C27 H27 0.9300 . ?
Ni2 O7 1.8593(19) . ?
Ni2 N9 1.858(2) . ?
Ni2 O14 1.8659(18) . ?
Ni2 N30 1.864(2) . ?
O7 C1C 1.306(3) . ?
N9 C26 1.471(3) . ?
N9 C18 1.301(4) . ?
O14 C19 1.303(3) . ?
C15 H15 0.9300 . ?
C15 C1C 1.437(4) . ?
C15 C1D 1.362(5) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C32 1.481(4) . ?
N30 C32 1.475(4) . ?
N30 C2 1.304(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
C1A H1A 0.9300 . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1D H1D 0.9300 . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 O2 95.64(8) . . ?
N1 Ni1 O4 177.30(8) . . ?
O4 Ni1 O2 83.62(7) . . ?
N24 Ni1 N1 85.30(9) . . ?
N24 Ni1 O2 176.52(8) . . ?
N24 Ni1 O4 95.59(8) . . ?
C8 S3 C10 91.01(12) . . ?
C1A S4 C3 91.21(12) . . ?
C27 S5 C23 91.05(15) . . ?
C1D S6 C12 90.97(15) . . ?
C5 N1 Ni1 126.93(17) . . ?
C5 N1 C16 118.0(2) . . ?
C16 N1 Ni1 114.89(16) . . ?
C6 O2 Ni1 124.70(15) . . ?
C22 C3 S4 111.61(19) . . ?
C22 C3 C13 124.1(2) . . ?
C13 C3 S4 124.09(19) . . ?
C22 O4 Ni1 124.77(15) . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C10 122.9(2) . . ?
C10 C5 H5 118.6 . . ?
O2 C6 C10 125.2(2) . . ?
O2 C6 C17 123.7(2) . . ?
C10 C6 C17 111.1(2) . . ?
S3 C8 H8 123.3 . . ?
C17 C8 S3 113.36(18) . . ?
C17 C8 H8 123.3 . . ?
C5 C10 S3 123.80(19) . . ?
C6 C10 S3 111.68(17) . . ?
C6 C10 C5 124.1(2) . . ?
C22 C11 H11 123.7 . . ?
C1A C11 H11 123.7 . . ?
C1A C11 C22 112.7(2) . . ?
C1C C12 S6 111.7(2) . . ?
C1C C12 C2 124.4(2) . . ?
C2 C12 S6 123.6(2) . . ?
N1 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
N1 C16 C1B 106.68(19) . . ?
H16A C16 H16B 108.6 . . ?
C1B C16 H16A 110.4 . . ?
C1B C16 H16B 110.4 . . ?
C6 C17 H17 123.6 . . ?
C8 C17 C6 112.8(2) . . ?
C8 C17 H17 123.6 . . ?
C3 C22 C11 111.3(2) . . ?
O4 C22 C3 125.2(2) . . ?
O4 C22 C11 123.6(2) . . ?
C18 C23 S5 124.1(2) . . ?
C18 C23 C19 123.4(3) . . ?
C19 C23 S5 111.7(2) . . ?
C13 N24 Ni1 127.20(17) . . ?
C13 N24 C1B 118.7(2) . . ?
C1B N24 Ni1 113.60(15) . . ?
C27 C25 H25 123.4 . . ?
C27 C25 C19 113.3(3) . . ?
C19 C25 H25 123.4 . . ?
S5 C27 H27 123.3 . . ?
C25 C27 S5 113.3(2) . . ?
C25 C27 H27 123.3 . . ?
O7 Ni2 O14 83.82(8) . . ?
O7 Ni2 N30 95.79(9) . . ?
N9 Ni2 O7 177.82(9) . . ?
N9 Ni2 O14 95.32(9) . . ?
N9 Ni2 N30 85.10(10) . . ?
N30 Ni2 O14 179.18(10) . . ?
C1C O7 Ni2 124.17(17) . . ?
C26 N9 Ni2 113.35(18) . . ?
C18 N9 Ni2 126.57(19) . . ?
C18 N9 C26 120.0(2) . . ?
C19 O14 Ni2 123.75(18) . . ?
C1C C15 H15 123.8 . . ?
C1D C15 H15 123.8 . . ?
C1D C15 C1C 112.3(3) . . ?
N9 C26 H26A 110.3 . . ?
N9 C26 H26B 110.3 . . ?
N9 C26 C32 107.0(2) . . ?
H26A C26 H26B 108.6 . . ?
C32 C26 H26A 110.3 . . ?
C32 C26 H26B 110.3 . . ?
C32 N30 Ni2 114.32(18) . . ?
C2 N30 Ni2 127.2(2) . . ?
C2 N30 C32 118.5(2) . . ?
C26 C32 H32A 110.2 . . ?
C26 C32 H32B 110.2 . . ?
N30 C32 C26 107.4(2) . . ?
N30 C32 H32A 110.2 . . ?
N30 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C3 C13 H13 118.7 . . ?
N24 C13 C3 122.6(2) . . ?
N24 C13 H13 118.7 . . ?
C23 C18 H18 118.6 . . ?
N9 C18 C23 122.8(3) . . ?
N9 C18 H18 118.6 . . ?
C23 C19 C25 110.5(3) . . ?
O14 C19 C23 125.6(2) . . ?
O14 C19 C25 123.8(3) . . ?
S4 C1A H1A 123.4 . . ?
C11 C1A S4 113.2(2) . . ?
C11 C1A H1A 123.4 . . ?
C16 C1B H1BA 110.4 . . ?
C16 C1B H1BB 110.4 . . ?
N24 C1B C16 106.46(19) . . ?
N24 C1B H1BA 110.4 . . ?
N24 C1B H1BB 110.4 . . ?
H1BA C1B H1BB 108.6 . . ?
C12 C1C C15 111.2(3) . . ?
O7 C1C C12 125.4(2) . . ?
O7 C1C C15 123.4(3) . . ?
S6 C1D H1D 123.1 . . ?
C15 C1D S6 113.7(2) . . ?
C15 C1D H1D 123.1 . . ?
C12 C2 H2 118.9 . . ?
N30 C2 C12 122.2(2) . . ?
N30 C2 H2 118.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
